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	hartrees
Energy at 0K	-307.442343
Energy at 298.15K	-307.447999
HF Energy	-306.367730
Nuclear repulsion energy	311.922413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3276	3134	0.00
2	A_g	3252	3111	0.00
3	A_g	3241	3100	0.00
4	A_g	1730	1655	0.00
5	A_g	1625	1555	0.00
6	A_g	1396	1336	0.00
7	A_g	1351	1293	0.00
8	A_g	1198	1146	0.00
9	A_g	1106	1058	0.00
10	A_g	971	929	0.00
11	A_g	861	824	0.00
12	A_g	725	693	0.00
13	A_g	660	631	0.00
14	A_u	907	867	0.00
15	A_u	866	828	26.01
16	A_u	729	697	76.64
17	A_u	493	472	4.66
18	A_u	294	281	2.28
19	A_u	157	150	5.82
20	B_g	917	877	0.00
21	B_g	881	843	0.00
22	B_g	767	733	0.00
23	B_g	652	624	0.00
24	B_g	525	503	0.00
25	B_u	3276	3134	20.69
26	B_u	3252	3112	17.61
27	B_u	3241	3101	9.41
28	B_u	1706	1632	6.78
29	B_u	1592	1523	11.04
30	B_u	1353	1294	14.85
31	B_u	1270	1215	12.78
32	B_u	1128	1079	19.81
33	B_u	1059	1013	5.40
34	B_u	953	912	0.73
35	B_u	848	811	4.63
36	B_u	448	428	3.14

Atom	x (Å)	y (Å)
C1	1.355	1.102
C2	2.180	-0.170
C3	1.355	-1.257
C4	-1.355	-1.102
C5	-2.180	0.170
C6	-1.355	1.257
C7	0.044	0.740
C8	-0.044	-0.740
H9	1.782	2.110
H10	3.274	-0.185
H11	1.655	-2.308
H12	-1.782	-2.110
H13	-3.274	0.185
H14	-1.655	2.308

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.5162	2.3588	3.4929	3.6551	2.7139	1.3603	2.3127	1.0951	2.3112	3.4231	4.4901	4.7187	3.2419
C2	1.5162		1.3642	3.6551	4.3723	3.8114	2.3218	2.2950	2.3148	1.0947	2.2011	4.4113	5.4652	4.5652
C3	2.3588	1.3642		2.7139	3.8114	3.6957	2.3887	1.4907	3.3941	2.1981	1.0930	3.2510	4.8483	4.6649
C4	3.4929	3.6551	2.7139		1.5162	2.3588	2.3127	1.3603	4.4901	4.7187	3.2419	1.0951	2.3112	3.4231
C5	3.6551	4.3723	3.8114	1.5162		1.3642	2.2950	2.3218	4.4113	5.4652	4.5652	2.3148	1.0947	2.2011
C6	2.7139	3.8114	3.6957	2.3588	1.3642		1.4907	2.3887	3.2510	4.8483	4.6649	3.3941	2.1981	1.0930
C7	1.3603	2.3218	2.3887	2.3127	2.2950	1.4907		1.4825	2.2138	3.3605	3.4473	3.3849	3.3637	2.3113
C8	2.3127	2.2950	1.4907	1.3603	2.3218	2.3887	1.4825		3.3849	3.3637	2.3113	2.2138	3.3605	3.4473
H9	1.0951	2.3148	3.3941	4.4901	4.4113	3.2510	2.2138	3.3849		2.7379	4.4200	5.5245	5.4103	3.4425
H10	2.3112	1.0947	2.1981	4.7187	5.4652	4.8483	3.3605	3.3637	2.7379		2.6697	5.4103	6.5587	5.5234
H11	3.4231	2.2011	1.0930	3.2419	4.5652	4.6649	3.4473	2.3113	4.4200	2.6697		3.4425	5.5234	5.6793
H12	4.4901	4.4113	3.2510	1.0951	2.3148	3.3941	3.3849	2.2138	5.5245	5.4103	3.4425		2.7379	4.4200
H13	4.7187	5.4652	4.8483	2.3112	1.0947	2.1981	3.3637	3.3605	5.4103	6.5587	5.5234	2.7379		2.6697
H14	3.2419	4.5652	4.6649	3.4231	2.2011	1.0930	2.3113	3.4473	3.4425	5.5234	5.6793	4.4200	2.6697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.844	C1	C2	H10	123.756
C1	C7	C6	144.277	C1	C7	C8	108.811
C2	C1	C7	107.513	C2	C1	H9	124.068
C2	C3	C8	106.920	C2	C3	H11	126.874
C3	C2	H10	126.401	C3	C8	C4	144.277
C3	C8	C7	106.912	C4	C5	C6	109.844
C4	C5	H13	123.756	C4	C8	C7	108.811
C5	C4	C8	107.513	C5	C4	H12	124.068
C5	C6	C7	106.920	C5	C6	H14	126.874
C6	C5	H13	126.401	C6	C7	C8	106.912
C7	C1	H9	128.419	C7	C6	H14	126.207
C8	C3	H11	126.207	C8	C4	H12	128.419

All results from a given calculation for C₈H₆ (Pentalene)

using model chemistry: CCD/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C8H6 (Pentalene)

using model chemistry: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (Pentalene)